CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188240_p7 (2530203)

Formula C₂₅H₂₇F₃N₇O

MW 498.53

InChIKey IWCVLXXMGAUAIG-BRYDFSAPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 4.14038

PSA 91.4

MR 136.701

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.59915

PM7_Total_Energy_ev -6422.01846

PM7_Electronic_Energy_ev -52957.3057

PM7_Dipole_Debye 11.19547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.084

PM7_LUMO_Energy_ev -4.05

PM7_COSMO_Area_square_ang 508.31

PM7_COSMO_Volue_cubic_ang 578.46

PM7_Electron_Affinity_ev 4.05

PM7_Ionization_Energy_ev 11.084

PM7_Energy_Gap_ev 7.034

PM7_Global_Hardness_ev 3.517

PM7_Global_Softness_ev 0.2843332385555872

PM7_Chemical_Potential_ev -7.567

PM7_Electronigativity_ev 7.567

PM7_Back_Donation_Energy_ev -0.87925

PM7_Electrophilicity_ev 8.140387972704008

OPENEYE_Name 4-[3-[[4-[[6-(2,2,2-trifluoroethoxy)pyrido[3,2-d]pyrimidin-4-yl]amino]piperidin-1-ium-1-yl]methyl]azetidin-1-yl]benzonitrile

SMILES C(#N)c1ccc(cc1)N2CC(C2)C[NH+]3CCC(CC3)Nc4c5c(ccc(n5)OCC(F)(F)F)ncn4

Canonical_SMILES N#Cc1ccc(cc1)N1CC(C1)C[N@@H+]1CC[C@H](CC1)Nc1ncnc2c1nc(OCC(F)(F)F)cc2

InChI 1/C25H26F3N7O/c26-25(27,28)15-36-22-6-5-21-23(33-22)24(31-16-30-21)32-19-7-9-34(10-8-19)12-18-13-35(14-18)20-3-1-17(11-29)2-4-20/h1-6,16,18-19H,7-10,12-15H2,(H,30,31,32)/p+1/fC25H27F3N7O/h32,34H/q+1

InChI_3D 1S/C25H26F3N7O/c26-25(27,28)15-36-22-6-5-21-23(33-22)24(31-16-30-21)32-19-7-9-34(10-8-19)12-18-13-35(14-18)20-3-1-17(11-29)2-4-20/h1-6,16,18-19H,7-10,12-15H2,(H,30,31,32)/p+1

AuxInfo 1/1/N:2,3,5,6,4,7,15,16,17,18,1,23,19,20,24,8,9,21,22,12,10,14,11,13,25,34,35,36,26,27,28,32,29,31,30,33/E:(1,2)(3,4)(7,8)(9,10)(13,14)(26,27,28)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;;s1s2d3;s4;d10;s5d6;s11;s7;;;s15;s16;;;s19s20;s15s16;s21;;s24;t1;d8s10;s8d13;s11d14;s12s19s20;s17s18s23;s13s22;s14s24;s25;s25;s25;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s24;s32;s31;/rC:-9.2696,-12.2437,0;-8.0401,-11.0257,0;-9.7145,-10.5712,0;-.8723,.5045,0;-7.7768,-10.0556,0;-9.4512,-9.6011,0;;-3.4735,-.0022,0;-9.0076,-11.2786,0;-1.7377,-.0022,0;-1.7364,-1.0079,0;-8.481,-9.3384,0;-2.6056,-1.5057,0;.0013,-1.0057,0;-5.1073,-3.5497,0;-3.4777,-4.1452,0;-5.4523,-4.4939,0;-3.8227,-5.0894,0;-8.7161,-7.5057,0;-7.3514,-7.8762,0;-7.8486,-7.0086,0;-4.1218,-3.3802,0;-6.3302,-6.1385,0;1.7334,-1.0059,0;2.5994,-.506,0;-9.5315,-13.2087,0;-2.6056,.5056,0;-3.4735,-1.0079,0;-.8697,-1.5068,0;-8.219,-8.3733,0;-4.8118,-5.2685,0;-2.6059,-2.5057,0;.8673,-1.5058,0;2.0995,.3601,0;3.0993,-1.3721,0;3.4655,-.0061,0;-7.6882,-11.3809,0;-10.1977,-10.6997,0;-.8736,1.0045,0;-7.293,-9.9292,0;-9.8046,-9.2474,0;.4329,.2501,0;-3.9072,.2465,0;-5.1057,-3.0497,0;-5.5995,-3.4618,0;-3.0448,-4.3954,0;-3.1566,-3.762,0;-5.8845,-4.2425,0;-5.7757,-4.8752,0;-3.8214,-5.5894,0;-3.3303,-5.1759,0;-8.9647,-7.0719,0;-9.15,-7.7543,0;-7.1028,-8.31,0;-6.9176,-7.6276,0;-8.0971,-6.5748,0;-4.2917,-2.91,0;-6.0816,-6.5724,0;-6.5788,-5.7047,0;1.9833,-1.4389,0;1.4834,-.5729,0;-2.173,-2.7558,0;-4.6405,-5.7382,0;

Duplicates CHEMBL5188240_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188240_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188240_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188240_p7.sdf

Formula	C₂₅H₂₇F₃N₇O
MW	498.53
InChIKey	IWCVLXXMGAUAIG-BRYDFSAPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	4.14038
PSA	91.4
MR	136.701
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.59915
PM7_Total_Energy_ev	-6422.01846
PM7_Electronic_Energy_ev	-52957.3057
PM7_Dipole_Debye	11.19547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.084
PM7_LUMO_Energy_ev	-4.05
PM7_COSMO_Area_square_ang	508.31
PM7_COSMO_Volue_cubic_ang	578.46
PM7_Electron_Affinity_ev	4.05
PM7_Ionization_Energy_ev	11.084
PM7_Energy_Gap_ev	7.034
PM7_Global_Hardness_ev	3.517
PM7_Global_Softness_ev	0.2843332385555872
PM7_Chemical_Potential_ev	-7.567
PM7_Electronigativity_ev	7.567
PM7_Back_Donation_Energy_ev	-0.87925
PM7_Electrophilicity_ev	8.140387972704008
OPENEYE_Name	4-[3-[[4-[[6-(2,2,2-trifluoroethoxy)pyrido[3,2-d]pyrimidin-4-yl]amino]piperidin-1-ium-1-yl]methyl]azetidin-1-yl]benzonitrile
SMILES	C(#N)c1ccc(cc1)N2CC(C2)C[NH+]3CCC(CC3)Nc4c5c(ccc(n5)OCC(F)(F)F)ncn4
Canonical_SMILES	N#Cc1ccc(cc1)N1CC(C1)C[N@@H+]1CC[C@H](CC1)Nc1ncnc2c1nc(OCC(F)(F)F)cc2
InChI	1/C25H26F3N7O/c26-25(27,28)15-36-22-6-5-21-23(33-22)24(31-16-30-21)32-19-7-9-34(10-8-19)12-18-13-35(14-18)20-3-1-17(11-29)2-4-20/h1-6,16,18-19H,7-10,12-15H2,(H,30,31,32)/p+1/fC25H27F3N7O/h32,34H/q+1
InChI_3D	1S/C25H26F3N7O/c26-25(27,28)15-36-22-6-5-21-23(33-22)24(31-16-30-21)32-19-7-9-34(10-8-19)12-18-13-35(14-18)20-3-1-17(11-29)2-4-20/h1-6,16,18-19H,7-10,12-15H2,(H,30,31,32)/p+1
AuxInfo	1/1/N:2,3,5,6,4,7,15,16,17,18,1,23,19,20,24,8,9,21,22,12,10,14,11,13,25,34,35,36,26,27,28,32,29,31,30,33/E:(1,2)(3,4)(7,8)(9,10)(13,14)(26,27,28)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;s3;d4;;s1s2d3;s4;d10;s5d6;s11;s7;;;s15;s16;;;s19s20;s15s16;s21;;s24;t1;d8s10;s8d13;s11d14;s12s19s20;s17s18s23;s13s22;s14s24;s25;s25;s25;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s24;s32;s31;/rC:-9.2696,-12.2437,0;-8.0401,-11.0257,0;-9.7145,-10.5712,0;-.8723,.5045,0;-7.7768,-10.0556,0;-9.4512,-9.6011,0;;-3.4735,-.0022,0;-9.0076,-11.2786,0;-1.7377,-.0022,0;-1.7364,-1.0079,0;-8.481,-9.3384,0;-2.6056,-1.5057,0;.0013,-1.0057,0;-5.1073,-3.5497,0;-3.4777,-4.1452,0;-5.4523,-4.4939,0;-3.8227,-5.0894,0;-8.7161,-7.5057,0;-7.3514,-7.8762,0;-7.8486,-7.0086,0;-4.1218,-3.3802,0;-6.3302,-6.1385,0;1.7334,-1.0059,0;2.5994,-.506,0;-9.5315,-13.2087,0;-2.6056,.5056,0;-3.4735,-1.0079,0;-.8697,-1.5068,0;-8.219,-8.3733,0;-4.8118,-5.2685,0;-2.6059,-2.5057,0;.8673,-1.5058,0;2.0995,.3601,0;3.0993,-1.3721,0;3.4655,-.0061,0;-7.6882,-11.3809,0;-10.1977,-10.6997,0;-.8736,1.0045,0;-7.293,-9.9292,0;-9.8046,-9.2474,0;.4329,.2501,0;-3.9072,.2465,0;-5.1057,-3.0497,0;-5.5995,-3.4618,0;-3.0448,-4.3954,0;-3.1566,-3.762,0;-5.8845,-4.2425,0;-5.7757,-4.8752,0;-3.8214,-5.5894,0;-3.3303,-5.1759,0;-8.9647,-7.0719,0;-9.15,-7.7543,0;-7.1028,-8.31,0;-6.9176,-7.6276,0;-8.0971,-6.5748,0;-4.2917,-2.91,0;-6.0816,-6.5724,0;-6.5788,-5.7047,0;1.9833,-1.4389,0;1.4834,-.5729,0;-2.173,-2.7558,0;-4.6405,-5.7382,0;
Duplicates	CHEMBL5188240_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188240_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188240_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188240_p7.sdf